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PUBCHEM-ZINC06045093

 MMsINC code: MMs03511578
Type: Neutral
Formula: C20H21NO4
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(O)=O)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C20H21NO4/c1-21-12-18(16-6-4-5-7-19(16)21)17(11-20(22)23)13-8-14(24-2)10-15(9-13)25-3/h4-10,12,17H,11H2,1-3H3,(H,22,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.391 g/mol  logS: -3.2248  SlogP: 4.1613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259671  Sterimol/B1: 2.25308  Sterimol/B2: 4.71567  Sterimol/B3: 5.49487
  Sterimol/B4: 7.93466  Sterimol/L: 14.3979 
 
 Surface and Volume Properties
  Accessible surface: 599.003  Positive charged surface: 427.486  Negative charged surface: 166.742  Volume: 330
  Hydrophobic surface: 484.785  Hydrophilic surface: 114.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03511579
PUBCHEM-ZINC06045093